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1-Bromo-3-Methoxypropane
CAS: 36865-41-5 | C4H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36865-41-5
Molecular Formula:
C4H9BrO
Molecular Weight:
153.019 g/mol
Names and Synonyms:
1-Bromo-3-Methoxypropane
1-Methoxy-3-bromopropane
3-Bromo-1-methoxypropane
3-Bromopropyl methyl ether
3-Methoxypropyl bromide
3-Methoxy-1-bromopropane
1-Bromo-3-methoxypropane
Ether, 3-bromopropyl methyl
Propane, 1-bromo-3-methoxy-
Identifiers:
SMILES:
COCCCBr
InChI:
InChI=1S/C4H9BrO/c1-6-4-2-3-5/h2-4H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.02 g/mol | Legacy Database |
| density | 1.36 g/cm³ | Legacy Database | |
| cas-boiling-point | 132-133 °C | Legacy Database | |
| cas-canonical-smile | BrCCCOC | Legacy Database | |
| cas-density | 1.3592 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C4H9BrO/c1-6-4-2-3-5/h2-4H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=CEVMYGZHEJSOHZ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1-Bromo-3-methoxypropane | Legacy Database | |
| LogP | 1.4178 | RDKit | |
| Molecular | Molecular Weight | 153.019 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.983677008 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 9.23 Ų | RDKit |
| Molar | Molar Refractivity | 30.28699999999999 | RDKit |
